#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000494.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000494 loop_ _publ_author_name 'Castellano, E. E.' 'Zukerman-Schpector, J.' 'Ferraz, H. M. C.' 'de Souza, A. J. C.' 'Tenius, B. S. M.' _publ_section_title ; Structure of an intermediate in the synthesis of corymbolone ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2080 _journal_page_last 2082 _journal_paper_doi 10.1107/S0108270192007455 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C15 H22 O5' _chemical_formula_sum 'C15 H22 O5' _chemical_formula_weight 282.3 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 111.60(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.046(2) _cell_length_b 12.365(2) _cell_length_c 12.065(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 292 _cell_measurement_theta_max 18 _cell_measurement_theta_min 7 _cell_volume 1393.5(5) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2167 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 1.3 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.09 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.346 _exptl_crystal_description Irregular _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.23 _refine_diff_density_min -0.22 _refine_ls_goodness_of_fit_obs 1.30 _refine_ls_number_parameters 182 _refine_ls_R_factor_obs 0.055 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_wR_factor_obs 0.062 _reflns_number_observed 1207 _reflns_number_total 2067 _reflns_observed_criterion I>3\s(I) _cod_data_source_file li1013.cif _cod_data_source_block li1013a _cod_original_cell_volume 1393.6(9) _cod_database_code 2000494 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) -.0366(3) .1387(2) .2099(2) O(2) -.4207(3) .3079(3) -.0426(3) O(3) -.2921(3) .2826(3) .1543(3) O(4) .2716(3) .3646(3) .2150(3) O(5) .2806(4) .4053(3) .3995(3) C(1) .0368(4) .2876(3) .1030(3) C(2) .1808(5) .2700(3) .2066(3) C(3) .2600(5) .1728(4) .1879(4) C(4) .1732(5) .0672(4) .1703(4) C(5) .0139(5) .0822(3) .1281(4) C(6) -.0546(5) .1884(3) .0966(4) C(7) -.2093(5) .1978(4) .0142(4) C(8) -.2788(5) .2969(4) .0411(4) C(9) -.5127(6) .3232(6) .0178(6) C(10) -.4242(5) .3267(5) .1455(5) C(11) -.1917(5) .3988(4) .0427(4) C(12) -.0386(5) .3866(3) .1306(4) C(13) .0588(5) .3010(4) -.0150(4) C(14) .3130(5) .4242(4) .3152(4) C(15) .4038(6) .5182(4) .3075(5) H(C2) .1578 .2681 .2852 H(C3) .2978 .1809 .1214 H'(C3) .3450 .1571 .2470 H(C4) .2157 .0277 .2571 H'C(4) .2036 .0119 .1198 H(C5) -.0453 .0104 .0982 H(C7) -.2164 .2038 -.0774 H'(C7) -.2607 .1222 .0107 H(C9) -.5789 .2651 .0018 H'(C9) -.5633 .3893 -.0062 H(C10) -.3800 .4160 .1838 H'(C10) -.4763 .3008 .1973 H(C11) -.2389 .4579 .0753 H'(C11) -.1839 .4144 -.0439 H(C12) .0193 .4609 .1352 H'(C12) -.0383 .3813 .2166 H(C13) .1320 .3593 -.0006 H'(C13) .0965 .2271 -.0407 H"(C13) -.0347 .3056 -.0798 H(C15) .3281 .5870 .2987 H'(C15) .4284 .5028 .2308 H"(C15) .4997 .5068 .3579 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(5) O(1) C(6) 60.9(3) yes C(8) O(3) C(10) 107.3(4) yes C(2) C(1) C(6) 107.3(3) yes C(2) C(1) C(13) 110.9(3) yes C(6) C(1) C(13) 109.4(3) yes O(4) C(2) C(1) 108.6(3) yes C(1) C(2) C(3) 112.5(4) yes C(3) C(4) C(5) 114.9(4) yes O(1) C(5) C(6) 59.7(3) yes O(1) C(6) C(1) 115.6(3) yes O(1) C(6) C(7) 113.3(4) yes C(1) C(6) C(7) 115.4(4) yes C(6) C(7) C(8) 111.6(4) yes O(2) C(8) C(7) 110.5(4) yes O(3) C(8) C(7) 108.6(4) yes C(7) C(8) C(11) 111.4(4) yes O(3) C(10) C(9) 105.0(5) yes C(1) C(12) C(11) 112.3(4) yes O(4) C(14) C(15) 111.3(4) yes C(8) O(2) C(9) 109.2(4) yes C(2) O(4) C(14) 118.6(3) yes C(2) C(1) C(12) 109.1(3) yes C(6) C(1) C(12) 108.5(3) yes C(12) C(1) C(13) 111.5(4) yes O(4) C(2) C(3) 107.4(3) yes C(2) C(3) C(4) 113.2(4) yes O(1) C(5) C(4) 115.2(4) yes C(4) C(5) C(6) 122.6(4) yes O(1) C(6) C(5) 59.4(3) yes C(1) C(6) C(5) 119.6(4) yes C(5) C(6) C(7) 120.7(4) yes O(2) C(8) O(3) 105.6(4) yes O(2) C(8) C(11) 110.5(4) yes O(3) C(8) C(11) 110.1(4) yes O(2) C(9) C(10) 107.0(5) yes C(8) C(11) C(12) 110.7(4) yes O(4) C(14) O(5) 124.4(4) yes O(5) C(14) C(15) 124.3(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(5) 1.445(5) yes O(2) C(8) 1.418(6) yes O(3) C(8) 1.431(5) yes O(4) C(2) 1.464(5) yes O(5) C(14) 1.200(6) yes C(1) C(6) 1.517(6) yes C(1) C(13) 1.528(6) yes C(3) C(4) 1.541(7) yes C(5) C(6) 1.466(6) yes C(7) C(8) 1.504(7) yes C(9) C(10) 1.469(8) yes C(14) C(15) 1.501(7) yes O(1) C(6) 1.448(5) yes O(2) C(9) 1.385(7) yes O(3) C(10) 1.402(7) yes O(4) C(14) 1.344(5) yes C(1) C(2) 1.540(6) yes C(1) C(12) 1.539(6) yes C(2) C(3) 1.504(6) yes C(4) C(5) 1.502(8) yes C(6) C(7) 1.510(6) yes C(8) C(11) 1.530(7) yes C(11) C(12) 1.521(7) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053359